2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile

C18H22FN3O — CID 153409396

IUPAC2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile
SMILESC[C@H](CC(=O)N1C2CCC(C2)C1C#N)NCc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O/c1-12(21-11-13-2-5-15(19)6-3-13)8-18(23)22-16-7-4-14(9-16)17(22)10-20/h2-3,5-6,12,14,16-17,21H,4,7-9,11H2,1H3/t12-,14?,16?,17?/m1/s1
InChIKeyKZFVHDDYIYTSBF-WIQYYXODSA-N
MW315.39 g/mol
LogP2.60
Rot. Bonds5

About 2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile

2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile (PubChem CID 153409396) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile.

Molecular Properties

Compound Name2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile
PubChem CID153409396
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile
SMILESC[C@H](CC(=O)N1C2CCC(C2)C1C#N)NCc1ccc(F)cc1
InChIInChI=1S/C18H22FN3O/c1-12(21-11-13-2-5-15(19)6-3-13)8-18(23)22-16-7-4-14(9-16)17(22)10-20/h2-3,5-6,12,14,16-17,21H,4,7-9,11H2,1H3/t12-,14?,16?,17?/m1/s1
InChIKeyKZFVHDDYIYTSBF-WIQYYXODSA-N
XLogP2.60
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile with MolForge

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Related Compounds

(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid
CID 69228997
(1S,3S,4S)-2-N-ethyl-3-N-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 124735645
2-(4-fluorophenyl)-1-(3-methoxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 122255205
1-ethylsulfonyl-N-[(4-fluorophenyl)methyl]propan-2-amine
CID 115626076
methyl (3R)-3-[(4-methoxyphenyl)methylamino]butanoate
CID 93105718
1-[(1R,5S)-8-[2-(4-fluorophenyl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
CID 100726274
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (E)-2-cyano-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoate
CID 8578202
2-[(4-fluorophenyl)methylamino]-N-propan-2-ylpropanamide
CID 43084839
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(4-fluorophenyl)ethanone;ethane
CID 145332468
methyl 3-cyclopentyl-3-[(4-fluorophenyl)methylamino]propanoate
CID 58000258
4-chloro-N-[(4-fluorophenyl)methyl]butan-2-amine
CID 83187315
2-[(4-fluorophenyl)methylamino]-3-hydroxybutanoic acid
CID 82364357

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile?
The IUPAC name of 2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile (CID 153409396) is 2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile.
What is the SMILES notation for 2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile?
The canonical SMILES for 2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile is C[C@H](CC(=O)N1C2CCC(C2)C1C#N)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile?
The InChIKey is KZFVHDDYIYTSBF-WIQYYXODSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-12(21-11-13-2-5-15(19)6-3-13)8-18(23)22-16-7-4-14(9-16)17(22)10-20/h2-3,5-6,12,14,16-17,21H,4,7-9,11H2,1H3/t12-,14?,16?,17?/m1/s1.
What are the key properties of 2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile?
2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile has a molecular weight of 315.39 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[(4-fluorophenyl)methylamino]butanoyl]-2-azabicyclo[2.2.1]heptane-3-carbonitrile is sourced from PubChem (CID 153409396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).